Table 6.
LC-ESI-UHR-QqTOF-MS data of phenolic compounds and other metabolites in fresh by-products pineapple liquid fraction. Identification and quantification of the predicted compounds by UPLC analysis.
| No. | λmax (nm) | tR (min) | am/z [M − H]− | MS/MS Fragments (m/z, % Base Peak Intensity) | Proposed Structure | Ion Elemental Formula | Stem Juice (mg/L) | Peel Juice (mg/L) |
|---|---|---|---|---|---|---|---|---|
| 1 | 277 | 2.6 | 187.0966 (187.0976) | (187): 143(61), 126(14) | L-Tyrosine | C9H11NO3 | --- | --- |
| 2 | 278 | 4.1 | 315.1089 (315.1085) | (315): 284(9), 153(10) | 3,4-Dimethoxyphenyl β-D-glucoside | C14H20O8 | --- | --- |
| 3 | 295, sh327 | 4.3 | 371.0622 (n.d.) | (371): 209(100), 191(20), 147(3), 85(4) | Caffeoyl aldarate | n.d. | --- | --- |
| 4 | 266 | 4.5 | 293.1242 (293.1249) | (293): 251(15), 119(40), 101(16) | 6-O-(2-Hydroxyhexanoyl)-D-glucopyranose | C12H22O8 | --- | --- |
| 5 | 280 | 5.2 | 203.0828 (203.0826) | (203): 186(5), 159(20), 142(29), 116(72) | L-Tryptophan | C11H12N2O2 | ||
| 6 | 271 | 5.5 | 360.0940 (n.d.) | (360): 267(10), 249(77), 184(12), 110(77) | 1-(1H-Pyrrole-2-carboxyl)-glucuronosyl glycerol | n.d. | --- | --- |
| 7 | 296, sh327 | 6.6 | 385.2556 (n.d.) | (385): 209(34), 191(100), 147(46), 129(22) | Feruloyl aldarate | n.d. | --- | --- |
| 8 | 323 | 7.5 | 179.0353 (179.0350) | (179): 135(100) | Caffeic acid | C9H8O4 | 8.56 ± 0.40 | 54.12 ± 0.45 |
| 9 | 270 | 7.8 | 243.1717 (243.1714) | (243): 199(42), 130(31) | 6-[(6-Aminohexanoyl)amino]hexanoate (1) | C12H24N2O3 | --- | --- |
| 10 | 329 | 7.9 | 385.1137 (385.1140) | (385): 247(3), 223(13), 205(100) | Sinapoyl hexoside | C12H22O10 | --- | --- |
| 11 | 278 | 8.0 | 205.0509(205.0509) | (205): 119(8) | Eugenin | C11H10O4 | --- | --- |
| 12 | 299, sh329 | 8.3 | 353.0518 (353.0514) | (353): 191(67), 173(100), 155(40), 129(14), 111(93), 85(6) | 2-Caffeoylisocitrate | C15H14O10 | --- | --- |
| 13 | 270 | 8.5 | 243.1720 (243.1714) | (243): 199(45), 157(10), 130(36) | 6-[(6-Aminohexanoyl)amino]hexanoate (2) | C12H24N2O3 | --- | --- |
| 14 | 278 | 9.4 | 371.099 (n.d.) | (371): 249(100), 175(5), 121(77) | n.d. | n.d. | --- | --- |
| 15 | 310 | 9.8 | 163.0397 (163.0401) | (163): 119(100) | Coumaric acid | C9H8O3 | 2.36 ± 0.36 | 8.70 ± 0.51 |
| 16 | 288, sh303 | 10.2 | 468.1442 (n.d.) | (468): 306(100), 288(9), 272(39), 254(21), 210(14), 143(35) | S-Coniferylglutathione | C20H27N3O8S | --- | --- |
| 17 | 275 | 10.7 | 441.1343 (n.d.) | (441): 249(100), 225(15), 171(91), 153(7), 128(79) | N-L-γ-glutamyl-S-sinapyl-L-cysteine | C19H26N2O8S | --- | --- |
| 18 | 322 | 11.0 | 193.0512 (193.0506) | (193): 178(72), 134(100) | Ferulic acid | C10H9O4 | 3.02 ± 0.47 | 11.26 ± 0.66 |
| 19 | 317 | 12.4 | 376.2240 (376.2242) | (376): 228(66), 211(13), 164(89) | N-[(Benzyloxy)carbonyl]leucyileucinamide | C20H31N3O4 | --- | --- |
Abb.: Retention time, tR; UV maximum absorbance, λmax; shoulder, sh; Non-detected, n.d.; a m/z [M − H]−: experimental values (calculated values). Steingass, et al. [40].